2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide

C33H42BrIN4O6 — CID 88602824

IUPAC2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)NCc2c(C)c(OC)c(C)c(C)c2OC)c2ccccc2)c1.[I-]
InChIInChI=1S/C33H41BrN4O6.HI/c1-7-15-37-20-25(18-26(34)21-37)32(40)38(27-11-9-8-10-12-27)16-13-29(39)35-14-17-44-33(41)36-19-28-24(4)30(42-5)22(2)23(3)31(28)43-6;/h8-12,18,20-21H,7,13-17,19H2,1-6H3,(H-,35,36,39,41);1H
InChIKeyUXTQRJIBBOPFAR-UHFFFAOYSA-N
MW797.53 g/mol
LogP2.17
Rot. Bonds14

About 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide (PubChem CID 88602824) has the molecular formula C33H42BrIN4O6 and a molecular weight of 797.53 g/mol. Its IUPAC name is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide.

Molecular Properties

Compound Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide
PubChem CID88602824
Molecular FormulaC33H42BrIN4O6
Molecular Weight797.53 g/mol
Exact Mass796.13
IUPAC Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)NCc2c(C)c(OC)c(C)c(C)c2OC)c2ccccc2)c1.[I-]
InChIInChI=1S/C33H41BrN4O6.HI/c1-7-15-37-20-25(18-26(34)21-37)32(40)38(27-11-9-8-10-12-27)16-13-29(39)35-14-17-44-33(41)36-19-28-24(4)30(42-5)22(2)23(3)31(28)43-6;/h8-12,18,20-21H,7,13-17,19H2,1-6H3,(H-,35,36,39,41);1H
InChIKeyUXTQRJIBBOPFAR-UHFFFAOYSA-N
XLogP2.17
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide?
The IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide (CID 88602824) is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide.
What is the SMILES notation for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide?
The canonical SMILES for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide is CCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)NCc2c(C)c(OC)c(C)c(C)c2OC)c2ccccc2)c1.[I-].
What is the InChIKey of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide?
The InChIKey is UXTQRJIBBOPFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN4O6.HI/c1-7-15-37-20-25(18-26(34)21-37)32(40)38(27-11-9-8-10-12-27)16-13-29(39)35-14-17-44-33(41)36-19-28-24(4)30(42-5)22(2)23(3)31(28)43-6;/h8-12,18,20-21H,7,13-17,19H2,1-6H3,(H-,35,36,39,41);1H.
What are the key properties of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide?
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide has a molecular weight of 797.53 g/mol, XLogP of 2.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide is sourced from PubChem (CID 88602824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).